GROMACS version:2018.1
GROMACS modification: No
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While running gromacs on GPU CUDA, I perfomed two steps : 1) .tpr generation 2) mdrun
I used:
aprun -n 1 -d 1 gmx_mpi grompp -f aph_nvt_pull_in.mdp -o nvt_pull_out_aph.tpr -po nvt_pull_out_aph.mdp -p …/topol.top -c nvt_prepull_aph_eq.gro -t nvt_prepull_aph_eq.cpt -n …/index_aph.ndx
I have successfully generated .tpr file. However, when I did
aprun -n 1 -d 18 gmx_mpi mdrun -v -pin on -pinoffset 1 -pinstride 0 -deffnm nvt_pull_out_aph -cpo nvt_pull_aph.cpt -cpt 180 ;
I got below error:
starting mdrun ‘Calcite_DOD_APH_SYS’
307550 steps, 615.1 ps.
Program: gmx mdrun, version 2018.1
Source file: src/gromacs/ewald/pme-solve.cu (line 488)
Fatal error:
Error while launching kernel pme_solve_kernel: invalid argument
I don’t know the reason. Can I get help?